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PUBCHEM-ZINC02041036

 MMsINC code: MMs02863013
Type: Neutral
Formula: C11H17O4PS2
SMILES:   S(=O)(C)c1ccc(OP(=S)(OCC)OCC)cc1
InChI:   InChI=1/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=60.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.359 g/mol  logS: -3.76589  SlogP: 3.1003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574114  Sterimol/B1: 2.5133  Sterimol/B2: 2.61835  Sterimol/B3: 4.40207
  Sterimol/B4: 7.34219  Sterimol/L: 16.2888 
 
 Surface and Volume Properties
  Accessible surface: 525.861  Positive charged surface: 322.536  Negative charged surface: 203.325  Volume: 270.25
  Hydrophobic surface: 358.784  Hydrophilic surface: 167.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.